#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/95/2009568.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009568
loop_
_publ_author_name
'Vencato, Ivo'
'Neves, Ademir'
'Vincent, Beverly R.'
'Erasmus-Buhr, Claudia'
'Haase, Wolfgang'
_publ_section_title
;
 Synthesis and structure of the new complex Et₃NH[Fe(tben)]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              386
_journal_page_last               388
_journal_paper_doi               10.1107/S0108270193009758
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C36 H44 Fe1 N3 O4'
_chemical_formula_sum            'C36 H44 Fe N3 O4'
_chemical_formula_weight         638.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.84(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.053(3)
_cell_length_b                   10.781(5)
_cell_length_c                   21.406(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    294
_cell_measurement_theta_max      9.45
_cell_measurement_theta_min      4.75
_cell_volume                     3162.0(18)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'DIRDIF92 (Beurskens et al., 1992)'
_computing_structure_solution    'SAPI91 (Fan Hai-Fu, 1991)'
_diffrn_measurement_device       'Rigaku AFC-7R diffractometer'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6135
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        'standards decreased by 3.5'
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            burgundy
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       1.149E-7(1)
_refine_ls_extinction_method
'empirical (TEXSAN; Molecular Structure Corporation, 1985, 1992)'
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     396
_refine_ls_number_reflns         2625
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          2625
_reflns_number_total             5885
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1080.cif
_cod_data_source_block           comp1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3161.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36 H44 Fe1 N3 O4'
_cod_database_code               2009568
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.46689(5) 0.02001(7) 0.21446(4)
O(1) 0.4836(3) 0.1002(3) 0.2961(2)
O(2) 0.3271(2) 0.0079(3) 0.1853(2)
O(3) 0.4719(2) -0.1427(3) 0.2647(2)
O(4) 0.4668(3) 0.1736(3) 0.1656(2)
N(1) 0.6296(3) 0.0190(4) 0.2268(2)
N(2) 0.4782(3) -0.0957(4) 0.1302(2)
N(3) 0.6634(5) 0.1029(7) 0.6522(3)
C(1) 0.6526(4) -0.0838(5) 0.1855(3)
C(2) 0.5803(4) -0.0912(5) 0.1223(3)
C(3) 0.4117(4) -0.0407(5) 0.0722(3)
C(4) 0.3069(4) -0.0401(5) 0.0727(3)
C(5) 0.2403(5) -0.0682(6) 0.0160(3)
C(6) 0.1415(6) -0.0681(7) 0.0116(4)
C(7) 0.1055(4) -0.0420(7) 0.0640(4)
C(8) 0.1677(4) -0.0162(6) 0.1216(3)
C(9) 0.2705(4) -0.0139(5) 0.1281(3)
C(10) 0.4436(4) -0.2262(5) 0.1351(3)
C(11) 0.4935(4) -0.3022(5) 0.1911(3)
C(12) 0.5209(4) -0.4239(6) 0.1828(3)
C(13) 0.5541(4) -0.5024(5) 0.2339(3)
C(14) 0.5610(4) -0.4586(6) 0.2953(3)
C(15) 0.5357(4) -0.3383(6) 0.3051(3)
C(16) 0.4997(4) -0.2576(5) 0.2543(3)
C(17) 0.6719(4) -0.0119(5) 0.2949(3)
C(18) 0.6547(4) 0.0856(5) 0.3418(2)
C(19) 0.7336(4) 0.1285(6) 0.3896(3)
C(20) 0.7217(5) 0.2160(7) 0.4346(3)
C(21) 0.6294(5) 0.2643(6) 0.4317(3)
C(22) 0.5511(4) 0.2239(5) 0.3851(3)
C(23) 0.5618(4) 0.1352(5) 0.3398(2)
C(24) 0.6706(4) 0.1416(5) 0.2123(3)
C(25) 0.6265(4) 0.2006(5) 0.1489(2)
C(26) 0.6874(4) 0.2500(6) 0.1120(3)
C(27) 0.6487(7) 0.3195(6) 0.0584(3)
C(28) 0.5504(7) 0.3398(6) 0.0409(3)
C(29) 0.4882(5) 0.2899(5) 0.0765(3)
C(30) 0.5255(4) 0.2198(5) 0.1312(3)
C(31) 0.6100(10) 0.1786(8) 0.5960(6)
C(32) 0.5120(10) 0.1200(10) 0.5687(4)
C(33) 0.6813(6) -0.0250(8) 0.6364(4)
C(34) 0.7422(7) -0.0395(9) 0.5858(5)
C(35a) 0.7400(10) 0.2070(10) 0.6738(7)
C(35) 0.7830(10) 0.1250(10) 0.6994(7)
C(36a) 0.7650(10) 0.2330(10) 0.7437(7)
C(36) 0.7980(10) 0.177(2) 0.7365(9)
H(1) 0.7157 -0.0702 0.1777
H(2) 0.6519 -0.1602 0.2075
H(3) 0.5879 -0.0203 0.0975
H(4) 0.5930 -0.1640 0.1005
H(5) 0.4314 0.0427 0.0683
H(6) 0.4197 -0.0867 0.0359
H(7) 0.2642 -0.0881 -0.0210
H(8) 0.0981 -0.0863 -0.0281
H(9) 0.0370 -0.0418 0.0608
H(10) 0.1414 0.0006 0.1579
H(11) 0.3764 -0.2221 0.1361
H(12) 0.4505 -0.2687 0.0975
H(13) 0.5166 -0.4539 0.1405
H(14) 0.5719 -0.5854 0.2269
H(15) 0.5832 -0.5119 0.3310
H(16) 0.5430 -0.3090 0.3478
H(17) 0.6437 -0.0875 0.3047
H(18) 0.7403 -0.0224 0.3000
H(19) 0.7970 0.0965 0.3909
H(20) 0.7758 0.2424 0.4669
H(21) 0.6200 0.3254 0.4617
H(22) 0.4882 0.2574 0.3840
H(23) 0.7382 0.1298 0.2140
H(24) 0.6629 0.1980 0.2449
H(25) 0.7557 0.2357 0.1239
H(26) 0.6906 0.3534 0.0336
H(27) 0.5244 0.3885 0.0040
H(28) 0.4198 0.3036 0.0635
H(29) 0.6003 0.2605 0.6098
H(30) 0.6471 0.1814 0.5640
H(31) 0.4784 0.1676 0.5335
H(32) 0.4753 0.1165 0.6007
H(33) 0.5220 0.0381 0.5546
H(34) 0.7148 -0.0653 0.6745
H(35) 0.6201 -0.0643 0.6209
H(36) 0.8044 -0.0022 0.6008
H(37) 0.7098 -0.0001 0.5472
H(38) 0.7504 -0.1251 0.5779
H(39) 0.6240 0.1229 0.6815
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Fe O(2) 103.60(10) yes
O(1) Fe O(3) 85.70(10) yes
O(1) Fe O(4) 95.2(2) yes
O(1) Fe N(1) 88.90(10) yes
O(1) Fe N(2) 167.00(10) yes
O(2) Fe O(3) 91.50(10) yes
O(2) Fe O(4) 90.3(2) yes
O(2) Fe N(1) 167.40(10) yes
O(2) Fe N(2) 87.2(2) yes
O(3) Fe O(4) 177.80(10) yes
O(3) Fe N(1) 91.10(10) yes
O(3) Fe N(2) 86.90(10) yes
O(4) Fe N(1) 86.9(2) yes
O(4) Fe N(2) 91.9(2) yes
N(1) Fe N(2) 80.70(10) yes
Fe O(1) C(23) 133.2(3) no
Fe O(2) C(9) 132.1(3) no
Fe O(3) C(16) 133.2(3) no
Fe O(4) C(30) 133.7(3) no
Fe N(1) C(1) 106.4(3) no
Fe N(1) C(17) 106.9(3) no
Fe N(1) C(24) 113.5(3) no
Fe N(2) C(3) 107.8(3) no
Fe N(2) C(10) 112.8(3) no
C(1) N(1) C(17) 108.8(4) no
C(1) N(1) C(24) 112.8(4) no
C(2) N(2) C(3) 109.4(4) no
C(2) N(2) C(10) 112.1(4) no
C(3) N(2) C(10) 106.0(4) no
C(31) N(3) C(35a) 92.1(9) no
C(31) N(3) C(33) 114.2(6) no
C(31) N(3) C(35) 128.5(8) no
C(33) N(3) C(35a) 127.6(8) no
C(33) N(3) C(35) 93.9(7) no
C(17) N(1) C(24) 108.2(4) no
Fe N(2) C(2) 108.6(3) no
N(1) C(1) C(2) 112.3(4) no
N(2) C(2) C(1) 112.1(4) no
N(2) C(3) C(4) 115.8(5) no
C(3) C(4) C(5) 118.1(6) no
C(3) C(4) C(9) 123.5(5) no
C(5) C(4) C(9) 118.3(6) no
C(4) C(5) C(6) 122.2(6) no
C(5) C(6) C(7) 120.1(6) no
C(6) C(7) C(8) 120.3(6) no
C(7) C(8) C(9) 121.5(6) no
O(2) C(9) C(4) 123.6(5) no
O(2) C(9) C(8) 118.9(5) no
C(4) C(9) C(8) 117.5(5) no
N(2) C(10) C(11) 117.9(5) no
C(10) C(11) C(12) 120.6(5) no
C(10) C(11) C(16) 119.9(5) no
C(12) C(11) C(16) 118.9(5) no
C(11) C(12) C(13) 122.1(6) no
C(12) C(13) C(14) 119.0(5) no
C(13) C(14) C(15) 120.1(6) no
C(14) C(15) C(16) 122.1(5) no
O(3) C(16) C(11) 121.1(5) no
O(3) C(16) C(15) 121.2(5) no
C(11) C(16) C(15) 117.7(5) no
N(1) C(17) C(18) 114.1(4) no
C(17) C(18) C(19) 119.7(5) no
C(17) C(18) C(23) 122.0(5) no
C(19) C(18) C(23) 118.3(5) no
C(18) C(19) C(20) 122.1(6) no
C(19) C(20) C(21) 118.7(5) no
C(20) C(21) C(22) 120.1(6) no
C(21) C(22) C(23) 121.8(5) no
O(1) C(23) C(18) 122.1(5) no
O(1) C(23) C(22) 119.0(5) no
C(18) C(23) C(22) 118.9(5) no
N(1) C(24) C(25) 117.3(4) no
C(24) C(25) C(26) 119.5(5) no
C(24) C(25) C(30) 119.8(5) no
C(26) C(25) C(30) 120.2(5) no
C(25) C(26) C(27) 120.2(6) no
C(26) C(27) C(28) 120.2(6) no
C(27) C(28) C(29) 120.5(6) no
C(28) C(29) C(30) 120.4(6) no
O(4) C(30) C(25) 121.0(5) no
O(4) C(30) C(29) 120.5(6) no
C(25) C(30) C(29) 118.5(5) no
N(3) C(31) C(32) 109.3(7) no
N(3) C(33) C(34) 114.4(6) no
N(3) C(35) C(36) 124(2) no
N(3) C(35a) C(36a) 116.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe O(1) 1.917(3) yes
Fe O(2) 1.930(3) yes
Fe O(3) 2.050(4) yes
Fe O(4) 1.958(4) yes
Fe N(1) 2.243(4) yes
Fe N(2) 2.227(4) yes
N(1) C(1) 1.496(6) yes
N(2) C(2) 1.481(6) yes
C(1) C(2) 1.502(7) yes
O(1) C(23) 1.329(6) no
O(2) C(9) 1.324(6) no
O(3) C(16) 1.333(6) no
O(4) C(30) 1.319(6) no
N(1) C(17) 1.485(7) no
N(1) C(24) 1.502(6) no
N(2) C(3) 1.500(6) no
N(2) C(10) 1.499(7) no
N(3) C(31) 1.510(10) no
N(3) C(33) 1.450(10) no
N(3) C(35a) 1.550(10) no
N(3) C(35) 1.77(2) no
C(3) C(4) 1.476(8) no
C(4) C(5) 1.392(8) no
C(4) C(9) 1.420(8) no
C(5) C(6) 1.372(9) no
C(6) C(7) 1.360(10) no
C(35a) C(36a) 1.480(10) no
C(7) C(8) 1.371(9) no
C(8) C(9) 1.420(7) no
C(10) C(11) 1.494(7) no
C(11) C(12) 1.389(7) no
C(11) C(16) 1.420(7) no
C(12) C(13) 1.380(8) no
C(13) C(14) 1.381(8) no
C(14) C(15) 1.373(8) no
C(15) C(16) 1.397(7) no
C(17) C(18) 1.509(7) no
C(18) C(19) 1.409(7) no
C(18) C(23) 1.403(7) no
C(19) C(20) 1.386(9) no
C(20) C(21) 1.386(8) no
C(21) C(22) 1.381(8) no
C(22) C(23) 1.394(7) no
C(24) C(25) 1.501(7) no
C(25) C(26) 1.392(7) no
C(25) C(30) 1.402(7) no
C(26) C(27) 1.377(9) no
C(27) C(28) 1.370(10) no
C(28) C(29) 1.390(10) no
C(29) C(30) 1.395(7) no
C(31) C(32) 1.510(10) no
C(33) C(34) 1.530(10) no
C(35) C(36) 0.96(2) no
